152 Ch.

4 Mott Transition and Hubbard Model

In the first line, the process of electron hopping is schematically shown.

In the second line, we give the corresponding energies of the neutral,
and ionized configurations, respectively. An electron sitting in a 3s state
possesses the atomic energy ~ 3 If~two . electrons share the same atomic
shell, as at the Na- site shown on the right-hand side, their strong
Coulomb repulsion goes with the intraatomic Coulomb energy7

This allows us to deduce that electron hopping requires the energy in-
vestment U3s.Since sharing the same atomic orbital confines the two
electrons to within a short distance ( w 181) from each other, must
be large.
The intraatomic Coulomb energy, usually called the Hubbard U ,is
the most important energy term for a system of interacting electrons
moving in a narrow band. For various atomic orbitals in a solid state
environment, its typical range is 1-lOeV. The charge transfer process
shown in (4.2)costs' a lot of energy so it just does not want to happen.
The charge fluctuations necessary for metallic conduction are suppressed
by the intrasite Coulomb interaction - at least above some critical valueg
of the lattice constant (i.e., for sufficiently narrow bands). This transi-
tion from a metallic to an insulating state would be an example of the
Mott transition.
The energy terms needed to discuss the Gedankenexperiment in
Fig. 4.1 can be collected in the following simple Hamiltonian

j ' till)
= %band -t%Coulomb (4.4)
'The analogous quantity for the hydrogen molecule wa8 introduced in (2.128).
'For Na, this would be larger than the equilibrium lattice constant (so the system
remains, in fact, a metal) but not absurdly larger. We have in mind interatomic
distances several As. - Essentially the same argument was put forward in 1937 by
N

R. Peierls to explain that NiO is an insulator. He argued that it is due to the large
Coulomb repulsion between the d-electrons, and that each Ni2+ ion keeps exactly 8
d-electrons, and only the spin degree of freedom survives. We have chosen to speak
about the hypothetical dilated Na because this leads on straight to the introduction
of the non-degenerate Hubbard model.